PubChemLite - Hpg1860 (C27H26Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C2=NC3=C(C=C(C=C3S2)C(=O)O)OC)CC4=C(ON=C4C5=C(C=CC=C5Cl)Cl)C6CC6

InChI

InChI=1S/C27H26Cl2N4O4S/c1-14-12-32(8-9-33(14)27-30-24-20(36-2)10-16(26(34)35)11-21(24)38-27)13-17-23(31-37-25(17)15-6-7-15)22-18(28)4-3-5-19(22)29/h3-5,10-11,14-15H,6-9,12-13H2,1-2H3,(H,34,35)/t14-/m1/s1

InChIKey

JPEHHEUXHNQIIX-CQSZACIVSA-N

Compound name

2-[(2R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methyl]-2-methylpiperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	573.11244	225.5
[M+Na]+	595.09438	236.2
[M-H]-	571.09788	236.3
[M+NH4]+	590.13898	224.8
[M+K]+	611.06832	229.1
[M+H-H2O]+	555.10242	217.6
[M+HCOO]-	617.10336	225.5
[M+CH3COO]-	631.11901	231.7
[M+Na-2H]-	593.07983	216.7
[M]+	572.10461	236.1
[M]-	572.10571	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.11244

225.5

[M+Na]+

595.09438

236.2

[M-H]-

571.09788

236.3

[M+NH4]+

590.13898

224.8

[M+K]+

611.06832

229.1

[M+H-H2O]+

555.10242

217.6

[M+HCOO]-

617.10336

225.5

[M+CH3COO]-

631.11901

231.7

[M+Na-2H]-

593.07983

216.7

[M]+

572.10461

236.1

[M]-

572.10571

236.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hpg1860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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